CID 56294

Fibrostatin e

Structural Information

Molecular Formula
C18H19NO8S
SMILES
CC(=O)N[C@@H](CSCC1=C(C=C2C(=O)C=C(C(=O)C2=C1O)CO)OC)C(=O)O
InChI
InChI=1S/C18H19NO8S/c1-8(21)19-12(18(25)26)7-28-6-11-14(27-2)4-10-13(22)3-9(5-20)16(23)15(10)17(11)24/h3-4,12,20,24H,5-7H2,1-2H3,(H,19,21)(H,25,26)/t12-/m0/s1
InChIKey
XMGJRXDFMZYRQG-LBPRGKRZSA-N
Compound name
(2R)-2-acetamido-3-[[1-hydroxy-7-(hydroxymethyl)-3-methoxy-5,8-dioxonaphthalen-2-yl]methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

409.08313 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.09041 191.3
[M+Na]+ 432.07235 198.0
[M+NH4]+ 427.11695 193.6
[M+K]+ 448.04629 194.7
[M-H]- 408.07585 188.6
[M+Na-2H]- 430.05780 189.8
[M]+ 409.08258 191.2
[M]- 409.08368 191.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe